2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid

C17H21NO6 — CID 120548221

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO6/c19-16(18-15(17(20)21)12-3-1-6-22-10-12)11-4-5-13-14(9-11)24-8-2-7-23-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,18,19)(H,20,21)
InChIKeyJQJKCIPBZFGKOG-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.46
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid

2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid (PubChem CID 120548221) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
PubChem CID120548221
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H21NO6/c19-16(18-15(17(20)21)12-3-1-6-22-10-12)11-4-5-13-14(9-11)24-8-2-7-23-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,18,19)(H,20,21)
InChIKeyJQJKCIPBZFGKOG-UHFFFAOYSA-N
XLogP1.46
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[(3,4-diethoxybenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547637
2-[(4-cyclohexylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548745
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548194
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
(2S)-2-[(2-cyclobutyloxypyridine-4-carbonyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467997
(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
CID 129467688

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid (CID 120548221) is 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid?
The InChIKey is JQJKCIPBZFGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c19-16(18-15(17(20)21)12-3-1-6-22-10-12)11-4-5-13-14(9-11)24-8-2-7-23-13/h4-5,9,12,15H,1-3,6-8,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid?
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid has a molecular weight of 335.36 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).